2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 12515
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: C1CCc2c(C1)nc(s2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H11ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-5H2,(H,11,12,13)
• InChIKey: YTIVGTKPWXNVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide; 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD00719690
• PubChem SID: 160975822
• PubChem CID: 3107996

CALCULATED PROPERTIES

• Acid pKa: 10.68968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5499477
• LogD (pH = 7.4): 2.5497406
• Log P: 2.5499523
• Molar Refractivity: 57.3524 cm^3
• Polarizability: 21.405245 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.582

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%